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Compound Detail

CHEMBL107955

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CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL107955
Phase Preclinical
Structure Type MOL
InChI Key ISJSHQTWOHGCMM-NDEPHWFRSA-N
11
Targets
21
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

613.8
MW (Da)
4.53
ALogP
6
HBA
3
HBD
145.9
PSA (Ų)
0.25
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H47N5O5S
MW 613.83
Aromatic Rings 2
Heavy Atoms 43
NP-Likeness -0.78

Activity Summary

Ki 20 meas. best 7.43
IC50 1 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine protease 1
CHEMBL3769
 Ki 7.43 7.43 37.0 1
Suppressor of tumorigenicity 14 protein
CHEMBL3018
 Ki 6.5 6.5 320.0 1
Plasminogen
CHEMBL1801
 Ki 6.41 6.41 390.0 4
Urokinase-type plasminogen activator
CHEMBL3286
 IC50 6.39 6.39 410.0 1
Urokinase-type plasminogen activator
CHEMBL3286
 Ki 6.39 6.39 410.0 4
Prothrombin
CHEMBL204
 Ki 6.31 6.31 490.0 3
Coagulation factor X
CHEMBL244
 Ki 5.77 5.77 1700.0 1
Coagulation factor X
CHEMBL3656
 Ki 5.77 5.77 1700.0 1
Unchecked
CHEMBL612545
 Ki 5.64 5.475 2300.0 2
Tissue-type plasminogen activator
CHEMBL1873
 Ki 5.31 5.31 4900.0 1
Tryptase gamma
CHEMBL4955
 Ki 5.2 5.2 6300.0 1
Plasma kallikrein
CHEMBL2000
 Ki 5.14 5.14 7200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine protease 1 Ki = 37.0 nM 7.43 Compound was tested for inhibition of trypsin 10560742
Suppressor of tumorigenicity 14 protein Ki = 320.0 nM 6.5 Inhibition of matriptase 16821772
Plasminogen Ki = 390.0 nM 6.41 Compound was tested for inhibition of plasmin 10560742
Plasminogen Ki = 390.0 nM 6.41 Inhibition of plasmin 16821772
Plasminogen Ki = 390.0 nM 6.41 Inhibition of human plasma plasmin using pyroGlu-Pro-Arg-p-NA.HCl as substrate p... 22285569
Plasminogen Ki = 390.0 nM 6.41 Inhibition of human plasmin 31658420
Urokinase-type plasminogen activator Ki = 410.0 nM 6.39 Inhibition of uPA (unknown origin) 26575094
Urokinase-type plasminogen activator IC50 = 410.0 nM 6.39 Inhibition of uPA 18163548
Urokinase-type plasminogen activator Ki = 410.0 nM 6.39 Inhibition of human uPA using pyroGlu-Gly-Arg-p-NA.HCl as substrate preincubated... 22285569
Urokinase-type plasminogen activator Ki = 410.0 nM 6.39 Inhibition of uPA 16821772
Urokinase-type plasminogen activator Ki = 410.0 nM 6.39 Compound was tested for inhibition of plasminogen activator urokinase (microPa) 10560742
Prothrombin Ki = 490.0 nM 6.31 Compound was tested for inhibition of thrombin 10560742
Prothrombin Ki = 490.0 nM 6.31 Inhibition of thrombin 16821772
Prothrombin Ki = 490.0 nM 6.31 Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate ... 22285569
Coagulation factor X Ki = 1700.0 nM 5.77 Compound was tested for inhibition of Coagulation factor X 10560742
Coagulation factor X Ki = 1700.0 nM 5.77 Inhibition of f10a 16821772
Unchecked Ki = 2300.0 nM 5.64 Compound was tested for inhibition of protein Ca 10560742
Unchecked Ki = 4900.0 nM 5.31 Compound was tested for inhibition of sc-tissue plasminogen activator 10560742
Tissue-type plasminogen activator Ki = 4900.0 nM 5.31 Inhibition of recombinant tPA using H-D-Ile-Pro-Arg-pNA.2HCl as substrate preinc... 22285569
Tryptase gamma Ki = 6300.0 nM 5.2 Compound was tested for inhibition of tryptase 10560742

Literature References

PubMed DOI Target Context # Activities
10560742 10.1016/s0960-894x(99)00541-7 Unchecked 2
- 10.6019/CHEMBL3301361 No relevant target 2
31658420 10.1021/acs.jmedchem.9b01060 Plasminogen 1
10560742 10.1016/s0960-894x(99)00541-7 Urokinase-type plasminogen activator 1
22285569 10.1016/j.bmc.2011.12.040 Unchecked 1
22285569 10.1016/j.bmc.2011.12.040 Prothrombin 1
22285569 10.1016/j.bmc.2011.12.040 Tissue-type plasminogen activator 1
22285569 10.1016/j.bmc.2011.12.040 Plasminogen 1
22285569 10.1016/j.bmc.2011.12.040 Urokinase-type plasminogen activator 1
18163548 10.1021/jm701359z Urokinase-type plasminogen activator 1
16821772 10.1021/jm051272l Suppressor of tumorigenicity 14 protein 1
16821772 10.1021/jm051272l Urokinase-type plasminogen activator 1
16821772 10.1021/jm051272l Plasminogen 1
16821772 10.1021/jm051272l Prothrombin 1
16821772 10.1021/jm051272l Coagulation factor X 1
10560742 10.1016/s0960-894x(99)00541-7 Tryptase gamma 1
10560742 10.1016/s0960-894x(99)00541-7 Serine protease 1 1
10560742 10.1016/s0960-894x(99)00541-7 Plasma kallikrein 1
10560742 10.1016/s0960-894x(99)00541-7 Coagulation factor X 1
10560742 10.1016/s0960-894x(99)00541-7 Prothrombin 1

Data from ChEMBL 36 via Core Engine